CID 15477807

Brassinazole

Structural Information

Molecular Formula

C₁₈H₁₈ClN₃O

SMILES

CC(C1=CC=CC=C1)(C(CC2=CC=C(C=C2)Cl)N3C=NC=N3)O

InChI

InChI=1S/C18H18ClN3O/c1-18(23,15-5-3-2-4-6-15)17(22-13-20-12-21-22)11-14-7-9-16(19)10-8-14/h2-10,12-13,17,23H,11H2,1H3

InChIKey

YULDTPKHZNKFEY-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-2-phenyl-3-(1,2,4-triazol-1-yl)butan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 78
References: 184
Patents: 327.11383 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	328.121106	176.4
[M+Na]+	350.103048	183.6
[M-H]-	326.106554	180.6
[M+NH4]+	345.147653	187.5
[M+K]+	366.076988	176.8
[M+H-H2O]+	310.111090	166.2
[M+HCOO]-	372.112031	188.7
[M+CH3COO]-	386.127681	185.9
[M+Na-2H]-	348.088496	179.9
[M]+	327.11328142	177.3
[M]-	327.11437858	177.3

Literature stripe

literature stripe

Patent stripe

patents stripe